Dear Matthias,<div>Thank you for your kind reply. You are absolutely right about removing similar atoms. Now the system is getting converged and the atoms were replicating on the exact positions while applying PBC. But when I visualize the optimized structure using VMD, there are no bonds between the atoms. Can you suggest me something to get bonds between atoms? </div><div><br /></div><div>Thanks for your help.<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, May 22, 2023 at 5:28:59 PM UTC+5:30 Krack Matthias wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Remove all atoms equivalent (because of the PBC) to an already defined one, e.g. atom 12 which is equivalent to atom 11. The list of too short distance warning can help
you to identify the redundant atoms.<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black"><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Puneet Chandel <<a href data-email-masked rel="nofollow">puneetch...@gmail.com</a>><br>
<b>Date: </b>Monday, 22 May 2023 at 13:44<br>
<b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:18825] GEOMETRY wrong or EMAX_SPLINE too small!<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hello,<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I am running geometry optimization of lattice structure of silicate with one unit cell. I have taken the coordinated from crystallographic database. I use the PBC exactly equal to
the edge length given by XRD data so that unit cell can replicate itself. But it gives the error that GEOMETRY wrong or EMAX_SPLINE too small!. Although with increase in PBC the GO starts but it does not converge and the geometry get distorted because the
unit cell do not replicate itself and atoms overlap. <u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">can anyone suggest how to minimize unit cell with PBC equal to edge length.
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks for your help<u></u><u></u></span></p>
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</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">--
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